|BOSMA, WAYNE - Bradley University|
Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 8/24/2017
Publication Date: N/A
Technical Abstract: Structures of the mycotoxin zearalenone and its analogs were investigated using density functional theory methods to gain insight into the ground state and excited state properties related to detection. Zearalenone is an estrogenic mycotoxin that can occur in agricultural commodities, and ultraviolet absorbance and fluorescence detection are popular techniques to quantitate levels of contamination. Time dependent density functional studies were carried out on excited state geometries obtained by semi-empirical methods. Calculations indicate that the anionic and dianionic states of zearalenone and its tautomeric form possess lower band gap and excitation energies compared to the neutral form. The calculated ultraviolet spectra agree with the experimental spectra. These results suggest that deprotonation of one or more of the phenolic hydroxyls influences the fluorescence detection of zearalenone.